4-[2-(1H-imidazol-5-yl)-1,3-thiazol-4-yl]pyridine

• ChemBase ID: 269446
• Molecular Formular: C11H8N4S
• Molecular Mass: 228.27302
• Monoisotopic Mass: 228.04696728
• SMILES: n1c(c2[nH]cnc2)scc1c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1csc(n1)c1cnc[nH]1
• InChI: InChI=1S/C11H8N4S/c1-3-12-4-2-8(1)10-6-16-11(15-10)9-5-13-7-14-9/h1-7H,(H,13,14)
• InChIKey: VTYAGAKAEFRORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-imidazol-5-yl)-1,3-thiazol-4-yl]pyridine
• IUPAC Traditional name: 4-[2-(3H-imidazol-4-yl)-1,3-thiazol-4-yl]pyridine
• Synonyms: 4-[2-(1H-imidazol-5-yl)-1,3-thiazol-4-yl]pyridine

Database IDs

• MDL Number: MFCD16817579
• PubChem SID: 164325356
• PubChem CID: 50989547

CALCULATED PROPERTIES

• Acid pKa: 10.26309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0389694
• LogD (pH = 7.4): 1.2682918
• Log P: 1.2737432
• Molar Refractivity: 71.8076 cm^3
• Polarizability: 25.254313 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%